methyl 3-[4-[[1-benzyl-8-[2,6-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decan-2-yl]oxy]-3,5-ditert-butylphenyl]propanoate

C47H67NO9P2 — CID 19742194

IUPACmethyl 3-[4-[[1-benzyl-8-[2,6-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decan-2-yl]oxy]-3,5-ditert-butylphenyl]propanoate
SMILESCOC(=O)CCc1cc(C(C)(C)C)c(OP2OCC3(CO2)COP(Oc2c(C(C)(C)C)cc(CCC(=O)OC)cc2C(C)(C)C)N3Cc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C47H67NO9P2/c1-43(2,3)35-24-33(20-22-39(49)51-13)25-36(44(4,5)6)41(35)56-58-48(28-32-18-16-15-17-19-32)47(29-53-58)30-54-59(55-31-47)57-42-37(45(7,8)9)26-34(21-23-40(50)52-14)27-38(42)46(10,11)12/h15-19,24-27H,20-23,28-31H2,1-14H3
InChIKeyZZUOFIFZFCCGGK-UHFFFAOYSA-N
MW852.00 g/mol
LogP11.32
Rot. Bonds12

About methyl 3-[4-[[1-benzyl-8-[2,6-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decan-2-yl]oxy]-3,5-ditert-butylphenyl]propanoate

methyl 3-[4-[[1-benzyl-8-[2,6-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decan-2-yl]oxy]-3,5-ditert-butylphenyl]propanoate (PubChem CID 19742194) has the molecular formula C47H67NO9P2 and a molecular weight of 852.00 g/mol. Its IUPAC name is methyl 3-[4-[[1-benzyl-8-[2,6-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decan-2-yl]oxy]-3,5-ditert-butylphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[1-benzyl-8-[2,6-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decan-2-yl]oxy]-3,5-ditert-butylphenyl]propanoate
PubChem CID19742194
Molecular FormulaC47H67NO9P2
Molecular Weight852.00 g/mol
Exact Mass851.43
IUPAC Namemethyl 3-[4-[[1-benzyl-8-[2,6-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decan-2-yl]oxy]-3,5-ditert-butylphenyl]propanoate
SMILESCOC(=O)CCc1cc(C(C)(C)C)c(OP2OCC3(CO2)COP(Oc2c(C(C)(C)C)cc(CCC(=O)OC)cc2C(C)(C)C)N3Cc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C47H67NO9P2/c1-43(2,3)35-24-33(20-22-39(49)51-13)25-36(44(4,5)6)41(35)56-58-48(28-32-18-16-15-17-19-32)47(29-53-58)30-54-59(55-31-47)57-42-37(45(7,8)9)26-34(21-23-40(50)52-14)27-38(42)46(10,11)12/h15-19,24-27H,20-23,28-31H2,1-14H3
InChIKeyZZUOFIFZFCCGGK-UHFFFAOYSA-N
XLogP11.32
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.00
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl 3-[4-[[1-benzyl-8-[2,6-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decan-2-yl]oxy]-3,5-ditert-butylphenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[1-benzyl-8-[2,6-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decan-2-yl]oxy]-3,5-ditert-butylphenyl]propanoate?
The IUPAC name of methyl 3-[4-[[1-benzyl-8-[2,6-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decan-2-yl]oxy]-3,5-ditert-butylphenyl]propanoate (CID 19742194) is methyl 3-[4-[[1-benzyl-8-[2,6-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decan-2-yl]oxy]-3,5-ditert-butylphenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[[1-benzyl-8-[2,6-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decan-2-yl]oxy]-3,5-ditert-butylphenyl]propanoate?
The canonical SMILES for methyl 3-[4-[[1-benzyl-8-[2,6-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decan-2-yl]oxy]-3,5-ditert-butylphenyl]propanoate is COC(=O)CCc1cc(C(C)(C)C)c(OP2OCC3(CO2)COP(Oc2c(C(C)(C)C)cc(CCC(=O)OC)cc2C(C)(C)C)N3Cc2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of methyl 3-[4-[[1-benzyl-8-[2,6-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decan-2-yl]oxy]-3,5-ditert-butylphenyl]propanoate?
The InChIKey is ZZUOFIFZFCCGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H67NO9P2/c1-43(2,3)35-24-33(20-22-39(49)51-13)25-36(44(4,5)6)41(35)56-58-48(28-32-18-16-15-17-19-32)47(29-53-58)30-54-59(55-31-47)57-42-37(45(7,8)9)26-34(21-23-40(50)52-14)27-38(42)46(10,11)12/h15-19,24-27H,20-23,28-31H2,1-14H3.
What are the key properties of methyl 3-[4-[[1-benzyl-8-[2,6-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decan-2-yl]oxy]-3,5-ditert-butylphenyl]propanoate?
methyl 3-[4-[[1-benzyl-8-[2,6-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decan-2-yl]oxy]-3,5-ditert-butylphenyl]propanoate has a molecular weight of 852.00 g/mol, XLogP of 11.32, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[1-benzyl-8-[2,6-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decan-2-yl]oxy]-3,5-ditert-butylphenyl]propanoate is sourced from PubChem (CID 19742194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).